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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Characterization of Two Isomers of the Vinyl Fluoride···Carbon Dioxide Dimer by Rotational Spectroscopy
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Characterization of Two Isomers of the Vinyl Fluoride···Carbon Dioxide Dimer by Rotational Spectroscopy

机译：旋转光谱法表征氟乙烯···二氧化碳二聚体的两种异构体

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摘要

Rotational spectra of two different structural forms of the 1:1 weak complex between vinyl fluoride (C_2H_3F) and carbon dioxide were measured using 480 MHz bandwidth chirped-pulse and resonant cavity Fourier-transform microwave spectroscopy in the 5-17 GHz region. Both structures have the CO_2 molecule situated in the plane of the vinyl fluoride, such that the CO_2 is interacting either with a CHF side or with a HC＝CF edge of the vinyl fluoride subunit. Both observed structures are close to those predicted by ab initio geometry optimizations (corrected for basis set superposition error) at the MP2/ 6-311++G(2d,2p) level. Dipole moment measurements and structural fits, including determinations of principal axis coordinates for all three carbon atoms, confirm the geometries of the assigned species.
机译：使用480 MHz带宽using脉冲和共振腔傅里叶变换微波光谱法在5-17 GHz区域中测量了氟乙烯（C_2H_3F）与二氧化碳之间1：1弱配合物的两种不同结构形式的旋转光谱。两种结构均具有位于氟乙烯平面中的CO_2分子，使得CO_2与氟乙烯亚基的CHF侧或HC ＝ CF边缘相互作用。观察到的两个结构都接近于从头开始的几何优化（针对基集叠加误差进行校正）在MP2 / 6-311 ++ G（2d，2p）级别预测的结构。偶极矩的测量和结构拟合，包括所有三个碳原子的主轴坐标的确定，确定了所分配物种的几何形状。

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